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Sc4TcIr

Alexandria ALEX

Alex-ID: agm005447667 · Space group: F-43m (#216)

Basic Information

Formula
Sc4TcIr
Alex-ID
agm005447667
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
111.16
ų
Cell a
5.3971
Å
Cell b
5.3971
Å
Cell c
5.3971
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TcIr
Sc
4.00 · 66.7%
Tc
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9471
eV/atom
Formation energy
0.4253
eV/atom
Corrected total energy
-42.0012
eV
Raw total energy
-42.0012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4117
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sc3Tc Sc11Ir4 ScTc2

Computed at

2023-03-21 20:05:31.068786

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005447667).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005447667
data_agm005447667
_cell_length_a     5.39707
_cell_length_b     5.39707
_cell_length_c     5.39707
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       111.16290
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.87556 0.37481 0.37481 1.00000
  Sc2 Sc 0.37481 0.37481 0.87556 1.00000
  Sc3 Sc 0.37481 0.87556 0.37481 1.00000
  Sc4 Sc 0.37481 0.37481 0.37481 1.00000
  Tc1 Tc 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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